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ncbi.nlm.nih.gov 2012.05.21 042E69A500000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 131.0863 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.289 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18411140230484700215 11135926 11 18335414690777527644 11513181 2 18411420626470123423 11756154 67 18050854312266411982 12107183 9 18336823079394610777 1361 2 18122343750829190514 13785724 45 18196659483988715822 14937079 2 18194120721243303189 15001296 14 18261103042136402459 150020 26 17987506027384082834 15200665 1 17473546231781858890 15250474 111 18264481952979464401 15320467 1 18194119848489580095 15361156 5 17968102996942711065 15400415 2 18122626321022977341 15781502 13 17264987091187529182 16112460 7 18270414776416310801 19311894 1 17042604791564767798 19319366 153 17316744780245895962 20028762 73 18124879216152971854 20775530 9 17981035320082103914 21033648 29 17203610432147440753 21703447 108 17836920467235535921 22311459 1 18410576175701927732 22889206 1 17985805233209486432 23559900 14 18340205176697445231 4144715 1 18260838068772124841 4394409 98 17107348983356306397 44426695 316 17614816919179924758 4756261 7 18118372187119855922 5104073 3 18198624522344201873 563151 74 16770942616655627642 56633871 153 18339362959965552835 9961470 85 18269264669652080225 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 820.66 15 7.99 1.45 14.7 6.45 0.25 5.48 0.08 -7 -1.45 -1.86 0.09 0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1779.693 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 457.9 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 2 27 8 26 24 14 13 18 32 10 7 25 21 35 11 36 9 22 15 23 34 3 30 5 31 19 6 28 37 16 29 20 33 12 1 17 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 0.46 10 -0.47 11 -0.62 12 -0.73 13 -0.14 14 -0.22 15 0.44 16 0.08 17 0.34 18 -0.14 19 0.48 2 -0.43 20 -0.12 21 -0.15 23 0.62 24 -0.08 25 -0.08 26 -0.08 28 0.31 29 0.42 3 -0.43 30 0.66 31 -0.15 32 -0.15 34 0.08 35 -0.15 36 0.66 37 0.36 38 0.28 39 0.78 4 -0.57 45 0.15 5 -0.57 59 0.15 6 -0.53 60 0.15 64 0.15 67 0.45 68 0.37 7 -0.57 8 -0.43 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 11 acceptor 1 12 donor 1 33 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 9 acceptor 4 38 40 41 42 hydrophobe 5 10 13 15 16 17 rings 6 10 16 18 20 21 23 rings 6 11 13 14 17 22 28 rings 6 2 18 19 20 29 30 rings 6 22 28 31 32 34 35 rings 42 1 0 1 0 0 0 0 1 6